English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

X9T

Summary

Name:	(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
Formula:	C22 H20 Cl N5 O3
Formal charge:	0
Formula weight:	437.879 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
OpenEye OEToolkits	2.0.7	9-[5-chloranyl-6-[(3,3-dimethyl-2~{H}-1-benzofuran-4-yl)oxy]-4-methyl-pyridin-3-yl]-2-methyl-7~{H}-purin-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
InChI	InChI	1.06	InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)
InChIKey	InChI	1.06	MLPMJBILCUWBJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
SMILES	CACTVS	3.385	Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon